Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO calculation

T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, U. Nagashima

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21 Citations (Scopus)

Abstract

The isotope effect for the geometrical and electronical relaxations of the hydrogen/deuterium-absorbing ultra-fine particles of Pd has been investigated using an X-ray powder diffraction, which shows that the bond distances of PdnH are longer about 0.005 Å than those of PdnD. Also, the first principle multi-component molecular orbital (MC MO) calculation, which takes account of the quantum effect of proton/deuteron, has been employed for the optimization of PdnH- and PdnD- (n=4,6). The H/D isotope effect of MC MO calculation is good agreement with those of the X-ray powder diffraction and shows a little relaxation of the electronic charge densities.

Original languageEnglish
Pages (from-to)503-507
Number of pages5
JournalChemical Physics Letters
Volume372
Issue number3-4
DOIs
Publication statusPublished - Apr 29 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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